N-[(2H-1,3-benzodioxol-5-yl)methyl]-6-[6-{[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]hexanamide
Chemical Structure Depiction of
N-[(2H-1,3-benzodioxol-5-yl)methyl]-6-[6-{[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]hexanamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-6-[6-{[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]hexanamide
Compound characteristics
| Compound ID: | K284-5801 |
| Compound Name: | N-[(2H-1,3-benzodioxol-5-yl)methyl]-6-[6-{[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]hexanamide |
| Molecular Weight: | 620.66 |
| Molecular Formula: | C31 H29 F N4 O7 S |
| Smiles: | C(CCC(NCc1ccc2c(c1)OCO2)=O)CCN1C(=Nc2cc3c(cc2C1=O)OCO3)SCC(Nc1ccc(cc1)F)=O |
| Stereo: | ACHIRAL |
| logP: | 4.5747 |
| logD: | 4.5746 |
| logSw: | -4.2601 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 107.601 |
| InChI Key: | GGPQLUIPFFHNGD-UHFFFAOYSA-N |